propan-2-yl 4-[[6-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate

C24H39N5O5S — CID 46884936

IUPACpropan-2-yl 4-[[6-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ccc(N3CCN(S(=O)(=O)N4CCCCC4)CC3)nc2)CC1
InChIInChI=1S/C24H39N5O5S/c1-20(2)34-24(30)27-12-8-21(9-13-27)19-33-22-6-7-23(25-18-22)26-14-16-29(17-15-26)35(31,32)28-10-4-3-5-11-28/h6-7,18,20-21H,3-5,8-17,19H2,1-2H3
InChIKeyAOLJFWZJDVEKRK-UHFFFAOYSA-N
MW509.67 g/mol
LogP2.57
Rot. Bonds7

About propan-2-yl 4-[[6-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate

propan-2-yl 4-[[6-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 46884936) has the molecular formula C24H39N5O5S and a molecular weight of 509.67 g/mol. Its IUPAC name is propan-2-yl 4-[[6-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[6-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
PubChem CID46884936
Molecular FormulaC24H39N5O5S
Molecular Weight509.67 g/mol
Exact Mass509.27
IUPAC Namepropan-2-yl 4-[[6-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ccc(N3CCN(S(=O)(=O)N4CCCCC4)CC3)nc2)CC1
InChIInChI=1S/C24H39N5O5S/c1-20(2)34-24(30)27-12-8-21(9-13-27)19-33-22-6-7-23(25-18-22)26-14-16-29(17-15-26)35(31,32)28-10-4-3-5-11-28/h6-7,18,20-21H,3-5,8-17,19H2,1-2H3
InChIKeyAOLJFWZJDVEKRK-UHFFFAOYSA-N
XLogP2.57
TPSA95.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[6-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[6-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate (CID 46884936) is propan-2-yl 4-[[6-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[6-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[6-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(COc2ccc(N3CCN(S(=O)(=O)N4CCCCC4)CC3)nc2)CC1.
What is the InChIKey of propan-2-yl 4-[[6-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is AOLJFWZJDVEKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O5S/c1-20(2)34-24(30)27-12-8-21(9-13-27)19-33-22-6-7-23(25-18-22)26-14-16-29(17-15-26)35(31,32)28-10-4-3-5-11-28/h6-7,18,20-21H,3-5,8-17,19H2,1-2H3.
What are the key properties of propan-2-yl 4-[[6-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
propan-2-yl 4-[[6-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 509.67 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[6-(4-piperidin-1-ylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 46884936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).